1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C25H35N3O3 — CID 109460696

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 109460696) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
• PubChem CID: 109460696
• Molecular Formula: C25H35N3O3
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.27
• IUPAC Name: 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
• SMILES: C/N=C(\NCC1CCCOC1c1ccc(C)cc1)Nc1cccc(OCCCOC)c1
• InChI: InChI=1S/C25H35N3O3/c1-19-10-12-20(13-11-19)24-21(7-5-15-31-24)18-27-25(26-2)28-22-8-4-9-23(17-22)30-16-6-14-29-3/h4,8-13,17,21,24H,5-7,14-16,18H2,1-3H3,(H2,26,27,28)
• InChIKey: JFTMGRFMXGQQPQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 109460696) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(\NCC1CCCOC1c1ccc(C)cc1)Nc1cccc(OCCCOC)c1.

What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

The InChIKey is JFTMGRFMXGQQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-19-10-12-20(13-11-19)24-21(7-5-15-31-24)18-27-25(26-2)28-22-8-4-9-23(17-22)30-16-6-14-29-3/h4,8-13,17,21,24H,5-7,14-16,18H2,1-3H3,(H2,26,27,28).

What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 425.57 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 109460696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).